ethyl 3-methyl-2H-azirine-2-carboxylate

C6H9NO2 — CID 12635527

IUPACethyl 3-methyl-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1C
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h5H,3H2,1-2H3
InChIKeyZMBABEKQNCEQRV-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.39
Rot. Bonds2

About ethyl 3-methyl-2H-azirine-2-carboxylate

ethyl 3-methyl-2H-azirine-2-carboxylate (PubChem CID 12635527) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is ethyl 3-methyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2H-azirine-2-carboxylate
PubChem CID12635527
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameethyl 3-methyl-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1C
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h5H,3H2,1-2H3
InChIKeyZMBABEKQNCEQRV-UHFFFAOYSA-N
XLogP0.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-methyl-2H-azirine-2-carboxylate
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tert-butyl (2S)-3-methyl-2H-azirine-2-carboxylate
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Ethyl 2,3-dimethylazirine-2-carboxylate
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ethyl (2S)-3-methyl-2H-azirine-2-carboxylate
CID 102445887
3,5-dimethyl-3,6-dihydro-2H-1,4-oxazin-2-one
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(5S)-3,5-dimethyl-2,5-dihydro-1,4-oxazin-6-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2H-azirine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-2H-azirine-2-carboxylate (CID 12635527) is ethyl 3-methyl-2H-azirine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2H-azirine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-2H-azirine-2-carboxylate is CCOC(=O)C1N=C1C.
What is the InChIKey of ethyl 3-methyl-2H-azirine-2-carboxylate?
The InChIKey is ZMBABEKQNCEQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h5H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-2H-azirine-2-carboxylate?
ethyl 3-methyl-2H-azirine-2-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 12635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).